Anomalous large Ga forces for unperturbed 5×5×5 GaAs supercell in v3.10.1 using HSE functional

[spinodal2025]

Details

I encountered a possible issue in ABACUS v3.10.1 when performing calculation on unperturbed 5×5×5 GaAs supercell using HSE funtional with “cal_force” swithed on.

For 5×5×5 supercell, the calculated forces on Ga atoms are anomalously large, while the forces on As atoms are small and seem reasonable. However, when I run the same calculation with the same INPUT file for unperturbed 4×4×4 GaAs supercell, the forces on both Ga and As atoms are zero.

I wonder whether there may be some issue related to the HSE Hamiltonian for 5×5×5 GaAs supercell.

I have attached the input files for both cases, in GaAs supercell.zip:
Folder “444”: INPUT, KPT, STRU, abacus.std and running_scf.log for the 4×4×4 supercell
folder “555”: INPUT, KPT, STRU, abacus.std and running_scf.log for the 5×5×5 supercell
folder “dftdata”: pseudopotentials and atomic orbitals

Additional information:
Both the 4×4×4 and 5×5×5 unperturbed supercell STRU files were generated by phonopy
The unit cell was fully relaxed before supercell generation, and relaxation thresholds were “stress_thr”= 1e-4 and “force_thr”= 1e-6

GaAs supercell.zip

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• Yes, I have read the FAQ part on online manual.

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